[[(2R,4R,5S)-6-[[(2R,4R,5S)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-propylphosphinic acid

C99H191N3O30P4 — CID 167563280

About [[(2R,4R,5S)-6-[[(2R,4R,5S)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-propylphosphinic acid

[[(2R,4R,5S)-6-[[(2R,4R,5S)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-propylphosphinic acid (PubChem CID 167563280) has the molecular formula C99H191N3O30P4 and a molecular weight of 2027.50 g/mol. Its IUPAC name is [[(2R,4R,5S)-6-[[(2R,4R,5S)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-propylphosphinic acid.

Molecular Properties

• Compound Name: [[(2R,4R,5S)-6-[[(2R,4R,5S)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-propylphosphinic acid
• PubChem CID: 167563280
• Molecular Formula: C99H191N3O30P4
• Molecular Weight: 2027.50 g/mol
• Exact Mass: 2026.25
• IUPAC Name: [[(2R,4R,5S)-6-[[(2R,4R,5S)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-propylphosphinic acid
• SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1C(NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OCC2O[C@H](OP(=O)(O)OP(=O)(O)CCC)C(NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)OC(CO)[C@H]1OP(=O)(O)OP(=O)(O)OCCN
• InChI: InChI=1S/C99H191N3O30P4/c1-8-15-21-27-33-39-40-46-52-58-64-70-89(109)124-83(68-62-56-50-44-37-31-25-19-12-5)77-91(111)128-97-93(102-87(107)76-82(67-61-55-49-43-36-30-24-18-11-4)123-88(108)69-63-57-51-45-38-32-26-20-13-6)98(125-84(78-103)95(97)129-135(117,118)132-134(115,116)122-72-71-100)121-79-85-94(112)96(127-90(110)75-81(105)66-60-54-48-42-35-29-23-17-10-3)92(99(126-85)130-136(119,120)131-133(113,114)73-14-7)101-86(106)74-80(104)65-59-53-47-41-34-28-22-16-9-2/h80-85,92-99,103-105,112H,8-79,100H2,1-7H3,(H,101,106)(H,102,107)(H,113,114)(H,115,116)(H,117,118)(H,119,120)/t80-,81-,82-,83-,84?,85?,92?,93?,94-,95-,96-,97-,98-,99-/m1/s1
• InChIKey: DMZRBDNROPXQQN-YPXWXYGFSA-N
• XLogP: 22.32
• TPSA: 493.38 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 93
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2027.50
LogP ≤ 5	22.32
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,4R,5S)-6-[[(2R,4R,5S)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-propylphosphinic acid?

The IUPAC name of [[(2R,4R,5S)-6-[[(2R,4R,5S)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-propylphosphinic acid (CID 167563280) is [[(2R,4R,5S)-6-[[(2R,4R,5S)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-propylphosphinic acid.

What is the SMILES notation for [[(2R,4R,5S)-6-[[(2R,4R,5S)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-propylphosphinic acid?

The canonical SMILES for [[(2R,4R,5S)-6-[[(2R,4R,5S)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-propylphosphinic acid is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1C(NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OCC2O[C@H](OP(=O)(O)OP(=O)(O)CCC)C(NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)OC(CO)[C@H]1OP(=O)(O)OP(=O)(O)OCCN.

What is the InChIKey of [[(2R,4R,5S)-6-[[(2R,4R,5S)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-propylphosphinic acid?

The InChIKey is DMZRBDNROPXQQN-YPXWXYGFSA-N. The full InChI is InChI=1S/C99H191N3O30P4/c1-8-15-21-27-33-39-40-46-52-58-64-70-89(109)124-83(68-62-56-50-44-37-31-25-19-12-5)77-91(111)128-97-93(102-87(107)76-82(67-61-55-49-43-36-30-24-18-11-4)123-88(108)69-63-57-51-45-38-32-26-20-13-6)98(125-84(78-103)95(97)129-135(117,118)132-134(115,116)122-72-71-100)121-79-85-94(112)96(127-90(110)75-81(105)66-60-54-48-42-35-29-23-17-10-3)92(99(126-85)130-136(119,120)131-133(113,114)73-14-7)101-86(106)74-80(104)65-59-53-47-41-34-28-22-16-9-2/h80-85,92-99,103-105,112H,8-79,100H2,1-7H3,(H,101,106)(H,102,107)(H,113,114)(H,115,116)(H,117,118)(H,119,120)/t80-,81-,82-,83-,84?,85?,92?,93?,94-,95-,96-,97-,98-,99-/m1/s1.

What are the key properties of [[(2R,4R,5S)-6-[[(2R,4R,5S)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-propylphosphinic acid?

[[(2R,4R,5S)-6-[[(2R,4R,5S)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-propylphosphinic acid has a molecular weight of 2027.50 g/mol, XLogP of 22.32, 93 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4R,5S)-6-[[(2R,4R,5S)-5-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-propylphosphinic acid is sourced from PubChem (CID 167563280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).